[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate

C9H6F3N3O2S — CID 155230181

IUPAC[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate
SMILESNC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-5(3-17-8(13)16)7(14-2-6)15-4-18/h1-2H,3H2,(H2,13,16)
InChIKeyKSCLWGIAMRKBQB-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.43
Rot. Bonds3

About [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate

[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate (PubChem CID 155230181) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate.

Molecular Properties

Compound Name[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate
PubChem CID155230181
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate
SMILESNC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-5(3-17-8(13)16)7(14-2-6)15-4-18/h1-2H,3H2,(H2,13,16)
InChIKeyKSCLWGIAMRKBQB-UHFFFAOYSA-N
XLogP2.43
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl N-tert-butylcarbamate
CID 163282983
2-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl carbamate
CID 174994003
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl carbamate
CID 175338177
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 66545196
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 137182361

Frequently Asked Questions

What is the IUPAC name of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate?
The IUPAC name of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate (CID 155230181) is [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate.
What is the SMILES notation for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate?
The canonical SMILES for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate is NC(=O)OCc1cc(C(F)(F)F)cnc1N=C=S.
What is the InChIKey of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate?
The InChIKey is KSCLWGIAMRKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-5(3-17-8(13)16)7(14-2-6)15-4-18/h1-2H,3H2,(H2,13,16).
What are the key properties of [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate?
[2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate has a molecular weight of 277.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-isothiocyanato-5-(trifluoromethyl)-3-pyridinyl]methyl carbamate is sourced from PubChem (CID 155230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).